(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C25H27F3N2O2 — CID 10182002

IUPAC(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H27F3N2O2/c1-23(2,3)19-12-15(13-20(21(19)31)24(4,5)6)11-16(14-29)22(32)30-18-9-7-17(8-10-18)25(26,27)28/h7-13,31H,1-6H3,(H,30,32)/b16-11+
InChIKeyNHBVXCLQYYYKTD-LFIBNONCSA-N
MW444.50 g/mol
LogP6.55
Rot. Bonds3

About (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 10182002) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID10182002
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H27F3N2O2/c1-23(2,3)19-12-15(13-20(21(19)31)24(4,5)6)11-16(14-29)22(32)30-18-9-7-17(8-10-18)25(26,27)28/h7-13,31H,1-6H3,(H,30,32)/b16-11+
InChIKeyNHBVXCLQYYYKTD-LFIBNONCSA-N
XLogP6.55
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3290569
4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45465646
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
2-cyano-3-(furan-2-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2888047
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 10182002) is (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NHBVXCLQYYYKTD-LFIBNONCSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-23(2,3)19-12-15(13-20(21(19)31)24(4,5)6)11-16(14-29)22(32)30-18-9-7-17(8-10-18)25(26,27)28/h7-13,31H,1-6H3,(H,30,32)/b16-11+.
What are the key properties of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 444.50 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10182002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).